iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane

C32H29IrN3OSi-2 — CID 164796943

About iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane

iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane (PubChem CID 164796943) has the molecular formula C32H29IrN3OSi-2 and a molecular weight of 694.93 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane.

Molecular Properties

• Compound Name: iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane
• PubChem CID: 164796943
• Molecular Formula: C32H29IrN3OSi-2
• Molecular Weight: 694.93 g/mol
• Exact Mass: 695.19
• IUPAC Name: iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc([Si](C)(C)C)c3c2oc2cccnc23)nc1.[Ir]
• InChI: InChI=1S/C20H19N2OSi.C12H10N.Ir/c1-13-7-9-15(22-12-13)14-8-10-17(24(2,3)4)18-19-16(23-20(14)18)6-5-11-21-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-7,9-12H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i1D3
• InChIKey: XBJXDWGQXYEWPP-GXXYEPOPSA-N
• XLogP: 7.55
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.93
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane?

The IUPAC name of iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane (CID 164796943) is iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane.

What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane?

The canonical SMILES for iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane is Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc([Si](C)(C)C)c3c2oc2cccnc23)nc1.[Ir].

What is the InChIKey of iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane?

The InChIKey is XBJXDWGQXYEWPP-GXXYEPOPSA-N. The full InChI is InChI=1S/C20H19N2OSi.C12H10N.Ir/c1-13-7-9-15(22-12-13)14-8-10-17(24(2,3)4)18-19-16(23-20(14)18)6-5-11-21-19;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-7,9-12H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i1D3;;.

What are the key properties of iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane?

iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane has a molecular weight of 694.93 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-id-9-yl]silane is sourced from PubChem (CID 164796943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).